PubChemLite - 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4(5h)-one (C20H15Cl3N4O3)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C2=C1C(=O)NC(=N2)CC3=CC(=C(C=C3)O)O)C4=C(C=C(C=C4Cl)Cl)Cl

InChI

InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)

InChIKey

OPRAIFVPXXVXDL-UHFFFAOYSA-N

Compound name

6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	465.02825	201.2
[M+Na]+	487.01019	215.1
[M-H]-	463.01369	203.1
[M+NH4]+	482.05479	207.6
[M+K]+	502.98413	205.6
[M+H-H2O]+	447.01823	191.8
[M+HCOO]-	509.01917	202.0
[M+CH3COO]-	523.03482	209.0
[M+Na-2H]-	484.99564	199.4
[M]+	464.02042	207.7
[M]-	464.02152	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.02825

201.2

[M+Na]+

487.01019

215.1

[M-H]-

463.01369

203.1

[M+NH4]+

482.05479

207.6

[M+K]+

502.98413

205.6

[M+H-H2O]+

447.01823

191.8

[M+HCOO]-

509.01917

202.0

[M+CH3COO]-

523.03482

209.0

[M+Na-2H]-

484.99564

199.4

[M]+

464.02042

207.7

[M]-

464.02152

207.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4(5h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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